2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

C30H34N4O6S — CID 54654127

IUPAC2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1
InChIInChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28+/m0/s1
InChIKeyKPGMTKVYFCJESC-PAUTXSKSSA-N
MW578.69 g/mol
LogP3.32
Rot. Bonds8

About 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54654127) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID54654127
Molecular FormulaC30H34N4O6S
Molecular Weight578.69 g/mol
Exact Mass578.22
IUPAC Name2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1
InChIInChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28+/m0/s1
InChIKeyKPGMTKVYFCJESC-PAUTXSKSSA-N
XLogP3.32
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide with MolForge

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Related Compounds

N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657243
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54657468
N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide
CID 54657049
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54654605
N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide
CID 54654580
2-[(2S,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54655090
2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54654969
2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54653986
2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655799
methyl 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654071
methyl 2-[(2S,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654066
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 54654141

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54654127) is 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1.
What is the InChIKey of 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is KPGMTKVYFCJESC-PAUTXSKSSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28+/m0/s1.
What are the key properties of 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 578.69 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54654127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).